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PUBCHEM-ZINC02869213

 MMsINC code: MMs02948005
Type: Neutral
Formula: C25H26N2O6S
SMILES:   S(=O)(=O)(N(CC(=O)Nc1ccc(cc1)C(OCC)=O)c1ccc(OCc2ccccc2)cc1)C
InChI:   InChI=1/C25H26N2O6S/c1-3-32-25(29)20-9-11-21(12-10-20)26-24(28)17-27(34(2,30)31)22-13-15-23(16-14-22)33-18-19-7-5-4-6-8-19/h4-16H,3,17-18H2,1-2H3,(H,26,28)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=136.146 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 482.557 g/mol  logS: -5.82209  SlogP: 4.1134  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0467243  Sterimol/B1: 4.07726  Sterimol/B2: 4.30907  Sterimol/B3: 4.57153
  Sterimol/B4: 9.31444  Sterimol/L: 23.8072 
 
 Surface and Volume Properties
  Accessible surface: 810.668  Positive charged surface: 469.296  Negative charged surface: 341.373  Volume: 444.5
  Hydrophobic surface: 644.93  Hydrophilic surface: 165.738
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.